Calculator Plugins Licensing¶
Who is a user of the Calculator Plugins?¶
The Calculators Plugins have a user-based licensing and pricing system. Users are those who either perform physico-chemical calculations with the Calculators Plugins or use the calculated properties for any purposes.
Free calculations¶
The following calculations are free, so they don't require any license in any of the Chemaxon products where they are available:
- Elemental Analysis calculations (e.g. molecular mass)
- 2D (Topological) Polar Surface Area calculation
NOTE: Only the 2D (Topological) Polar Surface Area calculation is free in the Geometry Group.
Licensed calculations¶
The 7 available licenses cover the following calculations. Once purchased, they allow the usage of the corresponding calculations in any of the Chemaxon products where they are available:
- Protonation: pKa, Major Microspecies and Isoelectric Point calculations
- Partitioning: logP, logD and HLB calculations
- Solubility: Aqueous Solubility prediction
- NMR: 13C and 1H NMR prediction
- Isomers: Tautomer, Stereoisomer and Resonance generation
- Structural Calculations: Charge, Conformation and Geometry Groups; Hückel, Refractivity, Hydrogen Bond Donor/Acceptor (HBDA) and Structural Frameworks calculations
- ADMET: hERG prediction, CNS MPO Score prediction, BBB Score prediction
NOTE: The Structural Calculations license covers a wide selection of structural calculations grouped together from our earlier set of calculations. Individual calculations/groups can't be purchased separately.
The Charge Group contains the Charge Distribution, the Polarizability and the Orbital Electronegativity calculations.
The Conformation Group contains the Conformers, the Molecular Dynamics and the Flexible 3D Alignment calculations.
The Geometry Group contains the Topology Analysis, Geometry, 2D (Topological) Surface Area and the 3D Molecular Surface Area calculations.
NOTE: Using generated tautomers for search purposes (JChem tautomer search) does not require an Isomers license. This use-case is covered by the JChem Base license.
NOTE: Predicting composite scores require multiple licenses. For details check the CNS MPO Score and the BBB Score documentation pages.
Old Calculator Plugins licenses¶
Since 1st July 2015 the old Calculations Pack and All Plugin licenses are not available for purchase. Our users who have Calculations Pack licenses and would like to renew them can choose any 3 of the licenses above. Our users who have the All Plugin licenses and would like to renew them get all the licenses above.
New licensing of the Calculator Plugins in Marvin¶
From v. 21.1 property calculations do not require the corresponding Calculator Plugins licenses in MarvinSketch, only the MarvinBeans license. Please note that this is only true for calculations run in MarvinSketch (even in case of an integrated MarvinSketch component) but does not include batch mode calculations (cxcalc) or calculations run in other ways in Chemaxon softwares (e.g. Chemical Terms in JChem or JC4O).
See the licensing page of MarvinSketch here for more information.
New licensing of the ADMET predictors¶
Before v. 24.1 the ADMET license covered only the hERG prediction. The prediction of the CNS MPO/BBB Score required the licenses for all the calculations of the properties that contribute to the score (e.g. Protonation, Partitioning and Structural Calculations for the CNS MPO Score). This also meant that besides the scores, the properties and their contributions were also returned.
From v. 24.1 the ADMET license is extended with the coverage of the CNS MPO and BBB Score predictions. However, it only allows the prediction of hERG and the scores, but does not allow to get the CNS MPO/BBB Score properties and their contributions. To get those values, all corresponding calculator licenses are required.
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scores (e.g. just the logP, pKa and their contributions). This means the properties and their contributions are returned only if all valid calculator licenses are available.
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